[1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate

C52H103O12P — CID 165315308

About [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate

[1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate (PubChem CID 165315308) has the molecular formula C52H103O12P and a molecular weight of 951.36 g/mol. Its IUPAC name is [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate.

Molecular Properties

• Compound Name: [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate
• PubChem CID: 165315308
• Molecular Formula: C52H103O12P
• Molecular Weight: 951.36 g/mol
• Exact Mass: 950.72
• IUPAC Name: [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H103O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-61-43-45(44-62-65(59,60)64-52-50(57)48(55)47(54)49(56)51(52)58)63-46(53)41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h45,47-52,54-58H,3-44H2,1-2H3,(H,59,60)
• InChIKey: WILANLNWPZUCIT-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	951.36
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate?

The IUPAC name of [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate (CID 165315308) is [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate.

What is the SMILES notation for [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate?

The canonical SMILES for [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate?

The InChIKey is WILANLNWPZUCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H103O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-61-43-45(44-62-65(59,60)64-52-50(57)48(55)47(54)49(56)51(52)58)63-46(53)41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h45,47-52,54-58H,3-44H2,1-2H3,(H,59,60).

What are the key properties of [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate?

[1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate has a molecular weight of 951.36 g/mol, XLogP of 12.49, 48 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] heptadecanoate is sourced from PubChem (CID 165315308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).